sodium hydrate octane-1-sulfonate

• ChemBase ID: 103432
• Molecular Formular: C8H19NaO4S
• Molecular Mass: 234.28883
• Monoisotopic Mass: 234.09017437
• SMILES: O.[Na+].CCCCCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C8H18O3S.Na.H2O/c1-2-3-4-5-6-7-8-12(9,10)11;;/h2-8H2,1H3,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: MBURIAHQXJQKRE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate octane-1-sulfonate
• IUPAC Traditional name: potassium hydrate octane-1-sulfonate; sodium 1-octanesulfonate hydrate
• Synonyms: Sodium octane-1-sulfonate hydrate; 1-Octanesulfonic acid sodium salt hydrate; Sodium 1-octanesulfonate hydrate, HPLC grade; 1-OCTANESULFONIC ACID; 1-Octanesulfonic acid sodium salt monohydrate; Sodium 1-octanesulfonate monohydrate; 1-辛烷磺酸钠盐单水合物; 1-辛烷磺酸钠盐水合物, HPLC级; 1-辛烷磺酸 钠盐 一水合物; 1-辛烷磺酸钠 一水合物

Database IDs

• CAS Number: 207596-29-0; 5324-84-5
• EC Number: 226-195-4
• MDL Number: MFCD00149551; MFCD00007544
• Beilstein Number: 3574241
• PubChem SID: 162090691; 24886747; 24886745; 24886748
• PubChem CID: 23666339

CALCULATED PROPERTIES

• Acid pKa: -0.43297353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.082289435
• LogD (pH = 7.4): -0.08240796
• Log P: 2.2939894
• Molar Refractivity: 47.8112 cm^3
• Polarizability: 19.998466 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Apperance: Crystalline
• Melting Point: > 300°C; >300°C; ≥300 °C(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); ≥99.0% (T); 95+%; 98%; 99+%
• Grade: for ion pair chromatography; puriss.
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)6CH2SO3Na · H2O

DETAILS

MP Biomedicals - 02151778

Sodium Salt
Monohydrate
Purity: 98%
Reagent for HPLC analysis of peptides and proteins.

Sigma Aldrich - 74885

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 74884

Other Notes
Anionic detergent1

REFERENCES

• Adv. Chromatography (Houston), 14: 435 (1979).
• J. Chromat., 161: 291 (1978).